Structure of PDB 6vpv Chain B Binding Site BS45

Receptor Information
>6vpv Chain B (length=737) Species: 2676140 (Cyanobacterium aponinum 0216) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATKFPKFSQDLAQDPTTRRIWYGIATAHDFETHDGMTEENLYQKIFASHF
GHLAIIFLWTSGTVFHVAWQGNFEQWIKDPLNVRPIAHAIWDPHFGQGAV
DAFTQAGASSPVNVAYSGVYHWFYTIGMTNNQDLYQGAVFLLILSALFLF
AGWLHLQPKFRPSLSWFKNAESRLNHHLAGLFGVSSLAWTGHLVHVAIPE
SRGVHVGWDNFLSVKPHPAGLAPFFTGNWGVYAQNPDTASHVFGTSEGAG
SAILTFLGGFHPQTESLWLTDIAHHHLAIAVIFIVAGHMYRTNWGIGHSI
KDILAAHNPPQGTPFGGALGAGHRGLYDTINNSLHFQLGLALASLGVITS
LVAQHMYSLPSYAFIAKDYTTQAALYTHHQYIAGFLMVGAFAHGAIFFVR
DYDPEANKDNVLARMLEHKEAIISHLSWVSLFLGFHTLGLYVHNDVVVAF
GTPEKQILIEPVFAQFVQAASGKALYGFDALLSNPDSVASTASAVWLPGW
LDAINSGTNSLFLNIGPGDFLVHHAIALGLHTTTLILVKGALDARGSKLM
PDKKDFGFSFPCDGPGRGGTCDISAWDAFYLAMFWMLNTLGWLTFYWHWK
HLGIWTGNVAQFNENSTYLMGWFRDYLWANSAQLINGYNPYGVNNLSVWA
WMFLFGHLVWATGFMFLISWRGYWQELIETIVWAHERTPLANLVRWKDKP
VALSIVQARLVGLAHFTVGYILTYAAFLIASTAGKFG
Ligand information
Ligand IDCLA
InChIInChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
InChIKeyATNHDLDRLWWWCB-AENOIHSZSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
ACDLabs 12.01O=C(OC)C1C(=O)C2=C(C)C3=CC=4C(CC)=C(C)C5=Cc6c(C=C)c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
FormulaC55 H72 Mg N4 O5
NameCHLOROPHYLL A
ChEMBL
DrugBankDB02133
ZINC
PDB chain6vpv Chain B Residue 837 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6vpv The structure of photosystem I from a high-light tolerant Cyanobacteria.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		W25 F659 L662 V663 T666 F670 A718 H719
Binding residue
(residue number reindexed from 1)		W21 F655 L658 V659 T662 F666 A714 H715
Annotation score1
Enzymatic activity
Enzyme Commision number 1.97.1.12: photosystem I.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0009055 electron transfer activity
GO:0016168 chlorophyll binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0015979 photosynthesis
Cellular Component
GO:0009522 photosystem I
GO:0009579 thylakoid
GO:0016020 membrane
GO:0031676 plasma membrane-derived thylakoid membrane
GO:0042651 thylakoid membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6vpv, PDBe:6vpv, PDBj:6vpv
PDBsum6vpv
PubMed34435952
UniProtK9Z2J7

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